REMARK Name = BDB022455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.759 2.035 -1.625 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -2.418 2.114 -0.384 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -3.748 2.560 -0.283 0.00 0.00 -0.035 A ATOM 4 C LIG 1 -4.422 2.943 -1.450 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -3.787 2.870 -2.688 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.468 2.420 -2.773 0.00 0.00 +0.008 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 2.248 0.623 -1.824 0.00 0.00 +0.125 A ATOM 8 N LIG 1 1.320 -0.103 -1.182 0.00 0.00 -0.240 NA ATOM 9 C LIG 1 0.052 0.373 -1.142 0.00 0.00 +0.121 A ATOM 10 C LIG 1 -0.368 1.571 -1.715 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.619 2.305 -2.379 0.00 0.00 +0.013 A ATOM 12 C LIG 1 1.932 1.832 -2.435 0.00 0.00 +0.044 A BRANCH 7 14 ATOM 13 C LIG 1 4.069 -0.977 -1.359 0.00 0.00 +0.242 C ATOM 14 N LIG 1 3.579 0.190 -1.903 0.00 0.00 -0.267 N ATOM 15 H LIG 1 4.213 0.790 -2.404 0.00 0.00 +0.157 HD ATOM 16 O LIG 1 3.462 -1.830 -0.727 0.00 0.00 -0.270 OA BRANCH 13 18 ATOM 17 C LIG 1 6.188 -2.226 -1.217 0.00 0.00 -0.007 C ATOM 18 C LIG 1 5.531 -1.128 -1.627 0.00 0.00 +0.064 C BRANCH 17 19 ATOM 19 C LIG 1 7.654 -2.460 -1.444 0.00 0.00 +0.111 C BRANCH 19 20 ATOM 20 N LIG 1 8.469 -2.595 -0.232 0.00 0.00 -0.300 NA ATOM 21 C LIG 1 8.158 -3.808 0.519 0.00 0.00 +0.105 C BRANCH 20 22 ATOM 22 C LIG 1 8.439 -1.378 0.603 0.00 0.00 +0.112 C BRANCH 22 23 ATOM 23 C LIG 1 9.571 -1.281 1.643 0.00 0.00 +0.174 C BRANCH 23 25 ATOM 24 C LIG 1 11.905 -1.072 1.911 0.00 0.00 +0.194 C ATOM 25 O LIG 1 10.827 -1.088 0.987 0.00 0.00 -0.382 OA ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 13 18 ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 3 26 ATOM 26 C LIG 1 -4.424 2.635 1.078 0.00 0.00 +0.102 C ATOM 27 C LIG 1 -4.551 4.092 1.529 0.00 0.00 +0.022 C BRANCH 26 28 ATOM 28 C LIG 1 -5.782 1.917 1.103 0.00 0.00 +0.225 C ATOM 29 N LIG 1 -5.676 0.575 0.808 0.00 0.00 -0.268 N ATOM 30 H LIG 1 -4.790 0.173 0.535 0.00 0.00 +0.156 HD ATOM 31 O LIG 1 -6.826 2.503 1.384 0.00 0.00 -0.275 OA BRANCH 29 32 ATOM 32 C LIG 1 -6.712 -0.325 0.775 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -6.445 -1.590 0.438 0.00 0.00 -0.158 NA ATOM 34 N LIG 1 -7.639 -2.202 0.499 0.00 0.00 -0.280 N ATOM 35 H LIG 1 -7.688 -3.191 0.278 0.00 0.00 +0.189 HD ATOM 36 C LIG 1 -8.656 -1.372 0.865 0.00 0.00 +0.041 A ATOM 37 C LIG 1 -8.083 -0.138 1.054 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 C LIG 1 -10.142 -1.783 1.024 0.00 0.00 +0.037 C ATOM 39 C LIG 1 -11.226 -0.809 0.651 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -10.981 -1.141 2.096 0.00 0.00 +0.010 C ENDBRANCH 36 38 ENDBRANCH 29 32 ENDBRANCH 26 28 ENDBRANCH 3 26 TORSDOF 12